sodium 2-(acetylsulfanyl)ethane-1-sulfonate

• ChemBase ID: 159489
• Molecular Formular: C4H7NaO4S2
• Molecular Mass: 206.21575
• Monoisotopic Mass: 205.96834499
• SMILES: C(CS(=O)(=O)[O-])SC(=O)C.[Na+]
• Canonical SMILES: CC(=O)SCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C4H8O4S2.Na/c1-4(5)9-2-3-10(6,7)8;/h2-3H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: UJIOMPDETDVHAO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(acetylsulfanyl)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(acetylsulfanyl)ethanesulfonate
• Synonyms: Ethanethioic Acid S-(2-Sulfoethyl) Ester Sodium Salt; Sodium 2-(S-Acetylthio)ethanesulfonate; 2-Acetylthioethanesulfonic Acid Sodium Salt

Database IDs

• CAS Number: 76274-71-0
• PubChem SID: 162253624
• PubChem CID: 23662736

CALCULATED PROPERTIES

• Acid pKa: -1.2817088
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9385986
• LogD (pH = 7.4): -2.9386156
• Log P: -0.5622169
• Molar Refractivity: 37.4763 cm^3
• Polarizability: 15.962603 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A188700

Mesna (M225750) impurity.